1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid

C17H20ClFN2O5 — CID 23500806

IUPAC1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid
SMILESCC(C(=O)O)N1CCC(NC(=O)Cc2c(F)cccc2Cl)(C(=O)O)CC1
InChIInChI=1S/C17H20ClFN2O5/c1-10(15(23)24)21-7-5-17(6-8-21,16(25)26)20-14(22)9-11-12(18)3-2-4-13(11)19/h2-4,10H,5-9H2,1H3,(H,20,22)(H,23,24)(H,25,26)
InChIKeyHNKUTHILILGZQL-UHFFFAOYSA-N
MW386.81 g/mol
LogP1.53
Rot. Bonds6

About 1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid

1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid (PubChem CID 23500806) has the molecular formula C17H20ClFN2O5 and a molecular weight of 386.81 g/mol. Its IUPAC name is 1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid
PubChem CID23500806
Molecular FormulaC17H20ClFN2O5
Molecular Weight386.81 g/mol
Exact Mass386.10
IUPAC Name1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid
SMILESCC(C(=O)O)N1CCC(NC(=O)Cc2c(F)cccc2Cl)(C(=O)O)CC1
InChIInChI=1S/C17H20ClFN2O5/c1-10(15(23)24)21-7-5-17(6-8-21,16(25)26)20-14(22)9-11-12(18)3-2-4-13(11)19/h2-4,10H,5-9H2,1H3,(H,20,22)(H,23,24)(H,25,26)
InChIKeyHNKUTHILILGZQL-UHFFFAOYSA-N
XLogP1.53
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid with MolForge

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Related Compounds

2-(2-chloro-4-fluorophenyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide
CID 70753664
o-Chloro-benzylcarbonyllysine
CID 54499444
2-(2-chloro-6-fluorophenyl)-N-(1-propylpiperidin-4-yl)acetamide
CID 17173612
1-{[(2-Chloro-4-fluorophenyl)acetyl]amino}cyclobutanecarboxylic acid
CID 121508865
(2S,5S)-1-[2-(4-chloro-3-fluorophenyl)acetyl]-5-(methylcarbamoyl)piperidine-2-carboxylic acid
CID 132349662
Methyl 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1-methylpiperidine-2-carboxylate
CID 18403489
2-[4-[[2-(2-Chloro-6-fluorophenyl)acetyl]amino]-4-cyanopiperidin-1-yl]propanoic acid
CID 23500809
(2S)-5-amino-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-oxopentanoic acid
CID 28831940
Methyl 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1-methylpiperidine-4-carboxylate
CID 53744913
1-Acetyl-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid
CID 53901582
Methyl 1-acetyl-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylate
CID 53993916
1-(2-Carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid
CID 54284427

Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid?
The IUPAC name of 1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid (CID 23500806) is 1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid is CC(C(=O)O)N1CCC(NC(=O)Cc2c(F)cccc2Cl)(C(=O)O)CC1.
What is the InChIKey of 1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid?
The InChIKey is HNKUTHILILGZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O5/c1-10(15(23)24)21-7-5-17(6-8-21,16(25)26)20-14(22)9-11-12(18)3-2-4-13(11)19/h2-4,10H,5-9H2,1H3,(H,20,22)(H,23,24)(H,25,26).
What are the key properties of 1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid?
1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid has a molecular weight of 386.81 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxyethyl)-4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 23500806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).